24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene

C54H51BN2 — CID 174114403

About 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene

24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene (PubChem CID 174114403) has the molecular formula C54H51BN2 and a molecular weight of 738.83 g/mol. Its IUPAC name is 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene.

Molecular Properties

• Compound Name: 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene
• PubChem CID: 174114403
• Molecular Formula: C54H51BN2
• Molecular Weight: 738.83 g/mol
• Exact Mass: 738.41
• IUPAC Name: 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene
• SMILES: CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5cc6ccccc6cc5c5c(C)cc(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C54H51BN2/c1-6-8-10-16-35-22-25-39(26-23-35)57-50-33-46-41(40-20-14-15-21-45(40)54(46,4)5)32-42(50)43-28-34(3)51-44-30-37-18-12-13-19-38(37)31-49(44)56-48-27-24-36(17-11-9-7-2)29-47(48)55(57)52(43)53(51)56/h12-15,18-33H,6-11,16-17H2,1-5H3
• InChIKey: XNMVRZIGYPJJNW-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.83
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene?

The IUPAC name of 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene (CID 174114403) is 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene.

What is the SMILES notation for 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene?

The canonical SMILES for 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene is CCCCCc1ccc(N2B3c4cc(CCCCC)ccc4-n4c5cc6ccccc6cc5c5c(C)cc(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene?

The InChIKey is XNMVRZIGYPJJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51BN2/c1-6-8-10-16-35-22-25-39(26-23-35)57-50-33-46-41(40-20-14-15-21-45(40)54(46,4)5)32-42(50)43-28-34(3)51-44-30-37-18-12-13-19-38(37)31-49(44)56-48-27-24-36(17-11-9-7-2)29-47(48)55(57)52(43)53(51)56/h12-15,18-33H,6-11,16-17H2,1-5H3.

What are the key properties of 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene?

24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene has a molecular weight of 738.83 g/mol, XLogP of 13.25, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24,24,36-trimethyl-16-pentyl-20-(4-pentylphenyl)-12,20-diaza-19-boradecacyclo[17.17.2.02,11.04,9.012,37.013,18.021,33.023,31.025,30.034,38]octatriaconta-1(37),2,4,6,8,10,13(18),14,16,21(33),22,25,27,29,31,34(38),35-heptadecaene is sourced from PubChem (CID 174114403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).